Molecular modeling and simulation of polymer nanocomposites at multiple length scales

The complexity of intermolecular interactions and confinement in polymer-nanoparticle systems leads to spatial variations in structure and dynamics at both the meso and nanoscale. Molecular simulation holds great promise as a means of predicting these effects and understanding their microscopic origin. In order to shed some light onto local structure and segmental dynamics of atactic polystyrene/s...